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Also known as: Htl22562, Htl-22562, Htl0022562, Htl-0022562, 2097085-63-5, N-((r)-3-(7-methyl-1h-indazol-5-yl)-1-oxo-1-(((s)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro(piperidine-4,4'-pyrido(2,3-d)(1,3)oxazine)-1-carboxamide

Molecular Formula

C₄₀H₄₉N₁₁O₅

Molecular Weight

763.9 g/mol

InChI Key

LIPVCPUZWNTQHV-SAIUNTKASA-N

FDA UNII

QP50ESO5RA

1 2D Structure

HTL0022562

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxospiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

2.1.2 InChI

InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1

2.1.3 InChI Key

LIPVCPUZWNTQHV-SAIUNTKASA-N

2.1.4 Canonical SMILES

CC1=CC(=CC2=C1NN=C2)CC(C(=O)NC(CC3CCNCC3)C(=O)N4CCN(CC4)C5=CC=NC=C5)NC(=O)N6CCC7(CC6)C8=C(NC(=O)O7)N=CC=C8

2.1.5 Isomeric SMILES

CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N[C@@H](CC3CCNCC3)C(=O)N4CCN(CC4)C5=CC=NC=C5)NC(=O)N6CCC7(CC6)C8=C(NC(=O)O7)N=CC=C8

2.2 Other Identifiers

2.2.1 UNII

QP50ESO5RA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Htl22562

2. Htl-22562

3. Htl0022562

4. Htl-0022562

5. 2097085-63-5

6. N-((r)-3-(7-methyl-1h-indazol-5-yl)-1-oxo-1-(((s)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro(piperidine-4,4'-pyrido(2,3-d)(1,3)oxazine)-1-carboxamide

7. Unii-qp50eso5ra

8. Chembl4635331

9. Schembl18788046

10. Gtpl11113

11. Compound 8 [pmid: 32558564]

12. Hy-145353

13. Cs-0371795

14. Qlq

2.4 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₄₀H₄₉N₁₁O₅
Molecular Weight	763.9 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	763.39181371 g/mol
Monoisotopic Mass	763.39181371 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1